Phytochemical Database for Neurological Disease

Phytochemical Name : Aponorhyoscine

Pubchem CID : 5319581

Molecular formula: C16H17NO3

Molecular weight : 271.310

Canonical SMILES : C=C(C1=CC=CC=C1)C(=O)OC2CC3C4C(O4)C(C2)N3

Synonymes : Aponorhyoscine|25650-56-0|3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-phenylprop-2-enoate

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C16H17NO3

Molecular weight (g/mol) : 271.310

Num. heavy atoms : 20

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.440

Num. rotatable bonds : 4

Num. H-bond acceptors : 4

Num. H-bond donors : 1

Molar Refractivity : 77.730

Plasma TPSA : 50.860

Lipophilicity

Log P_o/w (iLOGP) : 2.420

Log P_o/w (XLOGP3) : 2.130

Log P_o/w (WLOGP) : 1.130

Log P_o/w (MLOGP) : 1.690

Log P_o/w (SILICOS-IT) : 2.190

Consensus Log P_o/w : 1.910

Water Solubility

Log S (ESOL) : -2.820

Solubility : 4.09E-01 mg/ml; 1.51E-03 mol/l

Class : Soluble

Log S (Ali) : -2.830

Solubility : 4.02E-01 mg/ml; 1.48E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.100

Solubility : 2.14E-01 mg/ml; 7.87E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.404

BBB permeant : -0.031

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.786

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Benzene and substituted derivatives

Subclass : Styrenes

Parent Level 1 : Styrenes